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Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study

Li, Guodong and An, Qi and Aydemir, Umut and Morozov, Sergey I. and Duan, Bo and Zhai, Pengcheng and Zhang, Qingjie and Goddard, William A., III (2020) Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study. Journal of Materiomics, 6 (1). pp. 24-32. ISSN 2352-8478.

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α-MgAgSb based thermoelectric (TE) device attracts much attention for its commercial application because it shows an extremely high conversion efficiency of ∼8.5% under a temperature difference of 225 K. However, the mechanical behavior of α-MgAgSb is another serious consideration for its engineering applications. Here, we apply density functional theory (DFT) simulations to examine the intrinsic mechanical properties of all three MgAgSb phases, including elastic properties, shear-stress – shear-strain relationships, deformation and failure mechanism under ideal shear and biaxial shear conditions. We find that the ideal shear strength of α-MgAgSb is 3.25 GPa along the most plausible (100)<010> slip system. This strength is higher than that of β-MgAgSb (0.80 GPa) and lower than that of γ-MgAgSb (3.43 GPa). The failure of α-MgAgSb arises from the stretching and breakage of Mg-Sb bond α-MgAgSb under pure shear load, while it arises from the softening of Mg-Ag bond and the breakage of Ag-Sb bond under biaxial shear load. This suggests that the deformation mechanism changes significantly under different loading conditions.

Item Type:Article
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URLURL TypeDescription
Li, Guodong0000-0002-4761-6991
An, Qi0000-0003-4838-6232
Aydemir, Umut0000-0003-1164-1973
Morozov, Sergey I.0000-0001-6226-5811
Duan, Bo0000-0003-0536-843X
Zhai, Pengcheng0000-0002-5737-5220
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2019 The Chinese Ceramic Society. Production and hosting by Elsevier B.V. This is an open access article under the CC BY-NC-ND license ( Received 21 August 2019, Revised 28 October 2019, Accepted 2 November 2019, Available online 7 November 2019. This work is partially supported by the NSFC (No. 51972253), Fundamental Research Funds for the Central Universities (WUT: 2019IVA055, 2019IB006, 2019III208). S.M. was thankful for the support by Act 211 Government of the Russian Federation, under No. 02.A03.21.0011 and by the Supercomputer Simulation Laboratory of South Ural State University [50]. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funding AgencyGrant Number
National Natural Science Foundation of China51972253
Fundamental Research Funds for the Central Universities2019IVA055
Fundamental Research Funds for the Central Universities2019IB006
Fundamental Research Funds for the Central Universities2019III208
Russian Federation02.A03.21.0011
South Ural State UniversityUNSPECIFIED
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Issue or Number:1
Record Number:CaltechAUTHORS:20191107-074422961
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Official Citation:Guodong Li, Qi An, Umut Aydemir, Sergey I. Morozov, Bo Duan, Pengcheng Zhai, Qingjie Zhang, William A. Goddard, Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study, Journal of Materiomics, Volume 6, Issue 1, 2020, Pages 24-32, ISSN 2352-8478, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:99719
Deposited By: Tony Diaz
Deposited On:07 Nov 2019 18:08
Last Modified:09 Mar 2020 13:19

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